1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea

C35H56N2O2Si — CID 70819403

IUPAC1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56N2O2Si/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33/h8,10,16-21,25-28H,5-7,9,11-15,22-24,29-31H2,1-4H3,(H2,36,37,38)/b10-8-
InChIKeyJGQNILAIAPVDGW-NTMALXAHSA-N
MW564.93 g/mol
LogP8.12
Rot. Bonds20

About 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea

1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea (PubChem CID 70819403) has the molecular formula C35H56N2O2Si and a molecular weight of 564.93 g/mol. Its IUPAC name is 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea
PubChem CID70819403
Molecular FormulaC35H56N2O2Si
Molecular Weight564.93 g/mol
Exact Mass564.41
IUPAC Name1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56N2O2Si/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33/h8,10,16-21,25-28H,5-7,9,11-15,22-24,29-31H2,1-4H3,(H2,36,37,38)/b10-8-
InChIKeyJGQNILAIAPVDGW-NTMALXAHSA-N
XLogP8.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 173560744
CID 173560744
CID 59032210
CID 59032210
CID 59866706
CID 59866706
CID 70329447
CID 70329447
CID 70854997
CID 70854997
CID 70855145
CID 70855145
CID 70855147
CID 70855147
CID 70855155
CID 70855155
CID 70855200
CID 70855200
CID 77928422
CID 77928422
CID 90098409
CID 90098409
CID 90098464
CID 90098464

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea (CID 70819403) is 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCC/C=C\CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?
The InChIKey is JGQNILAIAPVDGW-NTMALXAHSA-N. The full InChI is InChI=1S/C35H56N2O2Si/c1-5-6-22-29-36-34(38)37-30-23-14-12-10-8-7-9-11-13-15-24-31-39-40(35(2,3)4,32-25-18-16-19-26-32)33-27-20-17-21-28-33/h8,10,16-21,25-28H,5-7,9,11-15,22-24,29-31H2,1-4H3,(H2,36,37,38)/b10-8-.
What are the key properties of 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea?
1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea has a molecular weight of 564.93 g/mol, XLogP of 8.12, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea is sourced from PubChem (CID 70819403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).